kimsche/MetaboMate: All you need for NMR-based metabolic profiling with R!

R toolbox for NMR-based metabolic profiling. This is a comprehensive library that covers all basic steps of the metabolic profiling analysis pipeline. This includes reading-in 1D spectra from Bruker file format, data pre-processing, various normalisation methods, unsupervised and supervised multivariate analysis techniques and feature extraction. Most of the provided functions can also be used for MS data analysis (such as PQN normalisation or O-PLS). All combined with aesthetically pleasing visualisations using ggplot2.

install.packages("remotes")
remotes::install_github("kimsche/MetaboMate")